ChemSpider 2D Image | (2R,2'R,5R,5'R)-5-[(1S)-1-(Methoxymethoxy)tridecyl]-5'-[(2R)-2-oxiranyl]octahydro-2,2'-bifuran | C25H46O5

(2R,2'R,5R,5'R)-5-[(1S)-1-(Methoxymethoxy)tridecyl]-5'-[(2R)-2-oxiranyl]octahydro-2,2'-bifuran

  • Molecular FormulaC25H46O5
  • Average mass426.630 Da
  • Monoisotopic mass426.334534 Da
  • ChemSpider ID8845483

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(2R,2'R,5R,5'R)-5-[(1S)-1-(Methoxymethoxy)tridecyl]-5'-[(2R)-2-oxiranyl]octahydro-2,2'-bifuran [ACD/IUPAC Name]
(2R,2'R,5R,5'R)-5-[(1S)-1-(Methoxymethoxy)tridecyl]-5'-[(2R)-2-oxiranyl]octahydro-2,2'-bifuran [German] [ACD/IUPAC Name]
(2R,2'R,5R,5'R)-5-[(1S)-1-(Méthoxyméthoxy)tridécyl]-5'-[(2R)-2-oxiranyl]octahydro-2,2'-bifurane [French] [ACD/IUPAC Name]
D-ido-Decitol, 1,4:5,8:9,10-trianhydro-2,3,6,7-tetradeoxy-1-C-[(1S)-1-(methoxymethoxy)tridecyl]-, (1R)- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 507.7±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 74.8±3.0 kJ/mol
Flash Point: 192.3±25.8 °C
Index of Refraction: 1.491
Molar Refractivity: 120.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 1
ACD/LogP: 6.95
ACD/LogD (pH 5.5): 6.65
ACD/BCF (pH 5.5): 66377.66
ACD/KOC (pH 5.5): 98442.83
ACD/LogD (pH 7.4): 6.65
ACD/BCF (pH 7.4): 66377.66
ACD/KOC (pH 7.4): 98442.83
Polar Surface Area: 49 Å2
Polarizability: 47.6±0.5 10-24cm3
Surface Tension: 38.7±3.0 dyne/cm
Molar Volume: 414.0±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  6.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  457.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.53E-008  (Modified Grain method)
    Subcooled liquid VP: 9E-007 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.01392
       log Kow used: 6.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.3932 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Epoxides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.03E-011  atm-m3/mole
   Group Method:   1.51E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.020E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.06  (KowWin est)
  Log Kaw used:  -8.608  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.668
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.0839
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5113  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4526  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1542
   Biowin6 (MITI Non-Linear Model):   0.0090
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1838
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00012 Pa (9E-007 mm Hg)
  Log Koa (Koawin est  ): 14.668
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.025 
       Octanol/air (Koa) model:  114 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.475 
       Mackay model           :  0.667 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  87.5473 E-12 cm3/molecule-sec
      Half-Life =     0.122 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.466 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.571 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  150.8
      Log Koc:  2.178 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  1.315E-003  L/mol-sec
  Ka Half-Life at pH 7:     167.025  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.467 (BCF = 293.2)
       log Kow used: 6.06 (estimated)

 Volatilization from Water:
    Henry LC:  6.03E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.006E+007  hours   (8.356E+005 days)
    Half-Life from Model Lake : 2.188E+008  hours   (9.116E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              92.39  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.62  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.000515        2.93         1000       
   Water     3.09            900          1000       
   Soil      47.6            1.8e+003     1000       
   Sediment  49.3            8.1e+003     0          
     Persistence Time: 3.43e+003 hr

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